5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H22N4O3 — CID 62087587

IUPAC5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCCCNC(=O)CCNc1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C14H22N4O3/c1-4-6-16-11(19)5-7-15-10-8-17-13(9(2)3)18-12(10)14(20)21/h8-9,15H,4-7H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyHZBNPHPLCFHHGU-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.63
Rot. Bonds8

About 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62087587) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62087587
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCCCNC(=O)CCNc1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C14H22N4O3/c1-4-6-16-11(19)5-7-15-10-8-17-13(9(2)3)18-12(10)14(20)21/h8-9,15H,4-7H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyHZBNPHPLCFHHGU-UHFFFAOYSA-N
XLogP1.63
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62087587) is 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is CCCNC(=O)CCNc1cnc(C(C)C)nc1C(=O)O.
What is the InChIKey of 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is HZBNPHPLCFHHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-6-16-11(19)5-7-15-10-8-17-13(9(2)3)18-12(10)14(20)21/h8-9,15H,4-7H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-oxo-3-(propylamino)propyl]amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62087587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).